275 lines
9.2 KiB
Plaintext
275 lines
9.2 KiB
Plaintext
$CONTRL
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EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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MAXIT=100
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ISPHER=1
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MULT=1
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ICHARG=0
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MPLEVL=0
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MAXIT=200
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$END
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$SYSTEM
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MEMORY=40000000
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PARALL=.FALSE.
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$END
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$GUESS
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GUESS=HUCKEL
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$END
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$SCF
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SOSCF=.T.
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DIIS=.F.
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NOCONV=.F.
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SHIFT=.T.
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DAMP=.T.
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RSTRCT=.F.
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$END
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$DATA
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title
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C1 0
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C 6.0 0.00000000 1.23479556 -0.05216852
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S 9
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1 6.665000E+03 6.920000E-04
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2 1.000000E+03 5.329000E-03
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3 2.280000E+02 2.707700E-02
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4 6.471000E+01 1.017180E-01
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5 2.106000E+01 2.747400E-01
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6 7.495000E+00 4.485640E-01
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7 2.797000E+00 2.850740E-01
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8 5.215000E-01 1.520400E-02
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9 1.596000E-01 -3.191000E-03
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S 9
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1 6.665000E+03 -1.460000E-04
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2 1.000000E+03 -1.154000E-03
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3 2.280000E+02 -5.725000E-03
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4 6.471000E+01 -2.331200E-02
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5 2.106000E+01 -6.395500E-02
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6 7.495000E+00 -1.499810E-01
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7 2.797000E+00 -1.272620E-01
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8 5.215000E-01 5.445290E-01
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9 1.596000E-01 5.804960E-01
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S 1
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1 1.596000E-01 1.000000E+00
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P 4
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1 9.439000E+00 3.810900E-02
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2 2.002000E+00 2.094800E-01
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3 5.456000E-01 5.085570E-01
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4 1.517000E-01 4.688420E-01
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P 1
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1 1.517000E-01 1.000000E+00
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D 1
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1 5.500000E-01 1.0000000
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S 9
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1 6.665000E+03 6.920000E-04
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3 2.280000E+02 2.707700E-02
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4 6.471000E+01 1.017180E-01
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5 2.106000E+01 2.747400E-01
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6 7.495000E+00 4.485640E-01
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7 2.797000E+00 2.850740E-01
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8 5.215000E-01 1.520400E-02
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9 1.596000E-01 -3.191000E-03
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4 6.471000E+01 -2.331200E-02
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5 2.106000E+01 -6.395500E-02
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6 7.495000E+00 -1.499810E-01
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7 2.797000E+00 -1.272620E-01
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8 5.215000E-01 5.445290E-01
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9 1.596000E-01 5.804960E-01
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S 1
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1 1.596000E-01 1.000000E+00
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P 4
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1 9.439000E+00 3.810900E-02
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3 5.456000E-01 5.085570E-01
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4 1.517000E-01 4.688420E-01
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P 1
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1 1.517000E-01 1.000000E+00
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D 1
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1 5.500000E-01 1.0000000
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C 6.0 0.00000000 0.71106451 -1.31393498
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S 9
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1 6.665000E+03 6.920000E-04
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2 1.000000E+03 5.329000E-03
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3 2.280000E+02 2.707700E-02
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4 6.471000E+01 1.017180E-01
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5 2.106000E+01 2.747400E-01
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6 7.495000E+00 4.485640E-01
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7 2.797000E+00 2.850740E-01
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8 5.215000E-01 1.520400E-02
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9 1.596000E-01 -3.191000E-03
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S 9
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1 6.665000E+03 -1.460000E-04
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2 1.000000E+03 -1.154000E-03
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3 2.280000E+02 -5.725000E-03
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4 6.471000E+01 -2.331200E-02
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5 2.106000E+01 -6.395500E-02
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6 7.495000E+00 -1.499810E-01
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7 2.797000E+00 -1.272620E-01
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8 5.215000E-01 5.445290E-01
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9 1.596000E-01 5.804960E-01
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S 1
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1 1.596000E-01 1.000000E+00
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P 4
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1 9.439000E+00 3.810900E-02
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3 5.456000E-01 5.085570E-01
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4 1.517000E-01 4.688420E-01
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P 1
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1 1.517000E-01 1.000000E+00
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D 1
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1 5.500000E-01 1.0000000
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C 6.0 0.00000000 -0.71106451 -1.31393498
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S 9
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1 6.665000E+03 6.920000E-04
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2 1.000000E+03 5.329000E-03
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3 2.280000E+02 2.707700E-02
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4 6.471000E+01 1.017180E-01
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5 2.106000E+01 2.747400E-01
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6 7.495000E+00 4.485640E-01
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7 2.797000E+00 2.850740E-01
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8 5.215000E-01 1.520400E-02
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9 1.596000E-01 -3.191000E-03
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S 9
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1 6.665000E+03 -1.460000E-04
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2 1.000000E+03 -1.154000E-03
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3 2.280000E+02 -5.725000E-03
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4 6.471000E+01 -2.331200E-02
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5 2.106000E+01 -6.395500E-02
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6 7.495000E+00 -1.499810E-01
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7 2.797000E+00 -1.272620E-01
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8 5.215000E-01 5.445290E-01
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9 1.596000E-01 5.804960E-01
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S 1
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1 1.596000E-01 1.000000E+00
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P 4
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1 9.439000E+00 3.810900E-02
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2 2.002000E+00 2.094800E-01
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3 5.456000E-01 5.085570E-01
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4 1.517000E-01 4.688420E-01
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P 1
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1 1.517000E-01 1.000000E+00
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D 1
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1 5.500000E-01 1.0000000
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S 16.0 0.00000000 0.00000000 1.14964115
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S 12
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1 1.108000E+05 2.476350E-04
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2 1.661000E+04 1.920260E-03
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3 3.781000E+03 9.961920E-03
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4 1.071000E+03 4.029750E-02
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5 3.498000E+02 1.286040E-01
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6 1.263000E+02 3.034800E-01
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7 4.926000E+01 4.214320E-01
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8 2.016000E+01 2.307810E-01
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9 5.720000E+00 1.789710E-02
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S 12
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1 1.570000E-01 1.000000E+00
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P 8
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P 8
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8 1.407000E-01 5.347760E-01
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P 1
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1 1.407000E-01 1.000000E+00
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D 1
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1 4.790000E-01 1.000000
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H 1.0 0.00000000 2.27031849 0.23589289
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S 4
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1 1.301000E+01 1.968500E-02
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S 1
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1 1.220000E-01 1.000000E+00
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P 1
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1 7.270000E-01 1.0000000
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H 1.0 0.00000000 -2.27031849 0.23589289
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S 4
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1 1.301000E+01 1.968500E-02
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S 1
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1 1.220000E-01 1.000000E+00
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P 1
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1 7.270000E-01 1.0000000
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1 1.301000E+01 1.968500E-02
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1 1.220000E-01 1.000000E+00
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1 7.270000E-01 1.0000000
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1 1.220000E-01 1.000000E+00
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P 1
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1 7.270000E-01 1.0000000
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$END
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